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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at ROHF/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.750 -0.839
Be2 Beryllium diatomic rBeBe 2.460 2.060 -0.400
BeCl beryllium chloride rBeCl 1.797 1.659 -0.138
CH3CH2O Ethoxy radical rCC 1.521 1.385 -0.136
AlO Aluminum monoxide rAlO 1.618 1.738 0.120
AlO Aluminum monoxide rAlO 1.618 1.738 0.120
SiP Silicon monophosphide rSiP 2.078 1.976 -0.102
BrO Bromine monoxide rOBr 1.718 1.795 0.077
B2 Boron diatomic rBB 1.590 1.515 -0.075
AlN Aluminum nitride rNAl 1.786 1.853 0.066
AlN Aluminum nitride rNAl 1.786 1.853 0.066
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
TiCl Titanium Monochloride rClTi 2.265 2.329 0.065
CO Carbon monoxide rCO 1.128 1.192 0.064
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
GaO Gallium monoxide rOGa 1.743 1.803 0.060
ClS2 Sulfur chloride rSS 1.906 1.966 0.060
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
NF2 Difluoroamino radical rNF 1.370 1.311 -0.059
C2 Carbon diatomic rCC 1.243 1.297 0.054
C2 Carbon diatomic rCC 1.243 1.297 0.054
O2 Oxygen diatomic rOO 1.208 1.154 -0.053
O2 Oxygen diatomic rOO 1.208 1.154 -0.053
O2+ diatomic oxygen cation rOO 1.116 1.064 -0.053
SiCl Clorosilylidyne rSiCl 2.061 2.114 0.052
BC boron monocarbide rBC 1.491 1.440 -0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.715 -0.050
CaH Calcium monohydride rHCa 2.003 2.053 0.050
29 molecules.